Task 38618931
| Name | hif2a_2_A32_A13_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND7449_0 |
| Workunit | 31570352 |
| Created | 18 Apr 2026, 17:04:38 UTC |
| Sent | 18 Apr 2026, 17:04:43 UTC |
| Report deadline | 23 Apr 2026, 17:04:43 UTC |
| Received | 19 Apr 2026, 10:08:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 633950 |
| Run time | 1 hours 34 min 24 sec |
| CPU time | 1 hours 34 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 48,745.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 443.82 MB |
| Peak swap size | 11.13 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:34:04 (30756): wrapper (7.9.26016): starting
09:34:04 (30756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
09:34:06 (30756): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:34:06 (30756): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835372} normal block at 0x000002986816FB50, 8 bytes long.
Data: < nh > 00 00 6E 68 98 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002986815D800, 1080 bytes long.
Data: < > 0C 95 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029868160C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:44:03 (35472): wrapper (7.9.26016): starting
11:44:03 (35472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:07:49 (35472): C:/Windows/system32/cmd.exe exited; CPU time 1417.843750
12:07:49 (35472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 11737372 bytes.
Dumping objects ->
{1806} normal block at 0x0000023FC1E65160, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1795} normal block at 0x0000023FC1E65550, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1784} normal block at 0x0000023FC1E65780, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1773} normal block at 0x0000023FC1E655C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1762} normal block at 0x0000023FC1E65470, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1731} normal block at 0x0000023FC1E4E600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1718} normal block at 0x0000023FC1E665B0, 8 bytes long.
Data: < ? > 00 00 E1 C1 3F 02 00 00
{305} normal block at 0x0000023FC1E660B0, 8 bytes long.
Data: <pl ? > 70 6C E6 C1 3F 02 00 00
{296} normal block at 0x0000023FC1E51BE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000023FC1E65ED0, 16 bytes long.
Data: <xk ? > 78 6B E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023FC1E65DE0, 16 bytes long.
Data: <Pk ? > 50 6B E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023FC1E61630, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000023FC1E66330, 16 bytes long.
Data: <(k ? > 28 6B E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023FC1E65D40, 16 bytes long.
Data: < k ? > 00 6B E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023FC1E65CF0, 16 bytes long.
Data: < j ? > D8 6A E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023FC1E66740, 16 bytes long.
Data: < j ? > B0 6A E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023FC1E65710, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000023FC1E65CA0, 16 bytes long.
Data: <( ? > 28 FF E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023FC1E610F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000023FC1E661F0, 16 bytes long.
Data: < ? > 00 FF E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023FC1E658E0, 16 bytes long.
Data: < ? > D8 FE E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023FC1E65D90, 16 bytes long.
Data: < ? > B0 FE E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023FC1E66600, 16 bytes long.
Data: < ? > 88 FE E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023FC1E66060, 16 bytes long.
Data: <` ? > 60 FE E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023FC1E65F20, 16 bytes long.
Data: <8 ? > 38 FE E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023FC1E614B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000023FC1E65C50, 16 bytes long.
Data: < ? > 10 FE E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023FC1E4FE10, 320 bytes long.
Data: <P\ ? ? > 50 5C E6 C1 3F 02 00 00 B0 14 E6 C1 3F 02 00 00
{275} normal block at 0x0000023FC1E66560, 16 bytes long.
Data: < j ? > 90 6A E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023FC1E65E30, 16 bytes long.
Data: <hj ? > 68 6A E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023FC1E61030, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000023FC1E66420, 16 bytes long.
Data: <@j ? > 40 6A E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023FC1E616F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000023FC1E66510, 16 bytes long.
Data: < i ? > 88 69 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023FC1E666F0, 16 bytes long.
Data: <`i ? > 60 69 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023FC1E666A0, 16 bytes long.
Data: <8i ? > 38 69 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023FC1E65C00, 16 bytes long.
Data: < i ? > 10 69 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023FC1E65BB0, 16 bytes long.
Data: < h ? > E8 68 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023FC1E65E80, 16 bytes long.
Data: < h ? > C0 68 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023FC1E65930, 16 bytes long.
Data: < V ? > A0 56 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023FC1E656A0, 40 bytes long.
Data: <0Y ? ? > 30 59 E6 C1 3F 02 00 00 00 E6 E4 C1 3F 02 00 00
{261} normal block at 0x0000023FC1E66100, 16 bytes long.
Data: < h ? > A0 68 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023FC1E65B60, 16 bytes long.
Data: <xh ? > 78 68 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023FC1E60FD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000023FC1E65B10, 16 bytes long.
Data: <Ph ? > 50 68 E6 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023FC1E66850, 992 bytes long.
Data: < [ ? ? > 10 5B E6 C1 3F 02 00 00 D0 0F E6 C1 3F 02 00 00
{93} normal block at 0x0000023FC1E61570, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000023FC1E5D650, 16 bytes long.
Data: < ? > 90 E5 E4 C1 3F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000023FC1E4E590, 40 bytes long.
Data: <P ? p ? > 50 D6 E5 C1 3F 02 00 00 70 15 E6 C1 3F 02 00 00
{70} normal block at 0x0000023FC1E5D510, 16 bytes long.
Data: < > 80 EA 1C 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023FC1E5D3D0, 16 bytes long.
Data: <@ > 40 E9 1C 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023FC1E5DCE0, 16 bytes long.
Data: < W > F8 57 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023FC1E5D4C0, 16 bytes long.
Data: < W > D8 57 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023FC1E5DFB0, 16 bytes long.
Data: <P > 50 04 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023FC1E5D6A0, 16 bytes long.
Data: <0 > 30 04 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023FC1E5D9C0, 16 bytes long.
Data: < > E0 02 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023FC1E5D830, 16 bytes long.
Data: < > 10 04 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023FC1E5DD80, 16 bytes long.
Data: <p > 70 04 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023FC1E5DF60, 16 bytes long.
Data: < > 18 C0 17 02 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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